(2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

C19H19NO3S2 — CID 133065061

IUPAC(2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](CCc2ccccc2)N1C(=O)c1ccccc1S
InChIInChI=1S/C19H19NO3S2/c21-18(14-8-4-5-9-16(14)24)20-15(19(22)23)12-25-17(20)11-10-13-6-2-1-3-7-13/h1-9,15,17,24H,10-12H2,(H,22,23)/t15-,17+/m0/s1
InChIKeyYEFCGBQPIOPYDB-DOTOQJQBSA-N
MW373.50 g/mol
LogP3.58
Rot. Bonds5

About (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 133065061) has the molecular formula C19H19NO3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID133065061
Molecular FormulaC19H19NO3S2
Molecular Weight373.50 g/mol
Exact Mass373.08
IUPAC Name(2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](CCc2ccccc2)N1C(=O)c1ccccc1S
InChIInChI=1S/C19H19NO3S2/c21-18(14-8-4-5-9-16(14)24)20-15(19(22)23)12-25-17(20)11-10-13-6-2-1-3-7-13/h1-9,15,17,24H,10-12H2,(H,22,23)/t15-,17+/m0/s1
InChIKeyYEFCGBQPIOPYDB-DOTOQJQBSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 133065061) is (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@H](CCc2ccccc2)N1C(=O)c1ccccc1S.
What is the InChIKey of (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YEFCGBQPIOPYDB-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H19NO3S2/c21-18(14-8-4-5-9-16(14)24)20-15(19(22)23)12-25-17(20)11-10-13-6-2-1-3-7-13/h1-9,15,17,24H,10-12H2,(H,22,23)/t15-,17+/m0/s1.
What are the key properties of (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2-phenylethyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 133065061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).